Molecule card · MolClass #34731
26665768
26665768: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26665768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34731
- InChIKey
- LVHBCOYAXHVCRP-LFXCGDNUSA-N
- Canonical SMILES
- O=C(NN2C(=O)C(=CC=Cc1ccco1)SC2=S)c3ccncc3
- Standard InChI
- InChI=1S/C16H11N3O3S2/c20-14(11-6-8-17-9-7-11)18-19-15(21)13(24-16(19)23)5-1-3-12-4-2-10-22-12/h1-10H,(H,18,20)/b3-1+,13-5-
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN2[CH]SC(=CC=Cc3occc3)[CH]2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.36
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26665768